This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     1.76267
Substance falls into domain of applicability if DefectSMILES <      3.52535

Rm2(x,y) calculation for validation set from input file
n           =      72
r2          =    0.9608
r02         =    0.9605
rr02        =    0.9605
(r2-r02)/r2 =    0.0004 should be < 0.1
(r2-rr02)/r2=    0.0003 should be < 0.1
k           =    0.9937 should be 0.85 <  k < 1.15
kk          =    1.0027 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9422 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      72
r2          =    0.9608
r02         =    0.9605
rr02        =    0.9605
(r2-r02)/r2 =    0.0003 should be < 0.1
(r2-rr02)/r2=    0.0004 should be < 0.1
k           =    1.0027 should be 0.85 <  k < 1.15
kk          =    0.9937 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9433 should be > 0.5

Average Rm2 = 0.9427 should be larger 0.5
Delta Rm2 = 0.0011 should be lower 0.2

IIC(validation)             =   0.8835
CII(validation)             =   0.9760
RMSE(validation)            =   0.2883
MAE(validation)             =   0.2306
CCC(validation)             =   0.9801
Y-randomization(validation) =   0.0157
q2(validation)              =   0.9585
CCCP                        =   0.7954

The number of active (not blocked) attributes      =96

Set:        CAS  :SMILES                                                                                                :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       634-66-2:C1=CC(=C(C(=C1Cl)Cl)Cl)Cl                                                                             :      4.9506:      3.6900:      3.4944:      0.1956:      0.0326:    YES   
*:      1022-22-6:C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl                                                                 :      8.9709:      5.5900:      5.4808:      0.1092:      1.0618:    YES   
*:        72-55-9:C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                                             :     10.0777:      5.7500:      6.0276:     -0.2776:      0.0697:    YES   
*:       309-00-2:C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl                                 :      7.6292:      5.2500:      4.8179:      0.4321:     16.0664:          No
*:        60-57-1:C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl                    :      6.4262:      4.7500:      4.2235:      0.5265:     23.0666:          No
*:      1031-07-8:C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                                   :      3.4062:      2.9100:      2.7313:      0.1787:      4.1472:          No
*:        72-20-8:C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl                    :      6.4262:      4.5300:      4.2235:      0.3065:     23.0666:          No
*:     53494-70-5:C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl                                                      :      4.6107:      3.3600:      3.3264:      0.0336:     13.1121:          No
*:      5103-71-9:C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                               :      7.8863:      5.4900:      4.9449:      0.5451:     10.1006:          No
*:      2921-88-2:CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                                   :      5.9678:      4.3100:      3.9970:      0.3130:      1.0942:    YES   
*:        56-38-2:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                                               :      2.9192:      3.0300:      2.4907:      0.5393:      2.0875:    YES   
*:       126-68-1:CCOP(=S)(OCC)OCC                                                                                      :      3.1277:      2.2600:      2.5937:     -0.3337:      0.0590:    YES   
*:      3689-24-5:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                           :      4.8190:      3.2000:      3.4294:     -0.2294:      0.1042:    YES   
*:      2104-96-3:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl                                                                     :      5.0363:      3.5900:      3.5368:      0.0532:      3.0783:    YES   
*:      5598-13-0:COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                                     :      4.8961:      3.4500:      3.4674:     -0.0174:      1.0932:    YES   
*:       994-22-9:CCOP(=S)(CC)SC1=CC=CC=C1                                                                              :      5.8928:      3.4400:      3.9599:     -0.5199:      0.0566:    YES   
*:     18708-87-7:CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl                                                           :      5.2216:      3.3800:      3.6283:     -0.2483:      8.0840:          No
*:      2310-17-0:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                                               :      5.5868:      3.1500:      3.8087:     -0.6587:      1.1347:    YES   
*:      3547-04-4:CC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                                    :      7.5476:      5.2100:      4.7776:      0.4324:      0.0583:    YES   
*:       886-50-0:CCNC1=NC(=NC(=N1)SC)NC(C)(C)C                                                                         :      5.2964:      3.6700:      3.6652:      0.0048:      4.1024:          No
*:      5915-41-3:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                                         :      5.4806:      4.2500:      3.7563:      0.4937:      4.0933:          No
*:       623-12-1:COC1=CC=C(C=C1)Cl                                                                                     :      1.7864:      2.3700:      1.9310:      0.4390:      0.0267:    YES   
*:        93-58-3:COC(=O)C1=CC=CC=C1                                                                                    :      1.5878:      1.6500:      1.8329:     -0.1829:      0.0344:    YES   
*:        93-89-0:CCOC(=O)C1=CC=CC=C1                                                                                   :      2.1237:      2.1200:      2.0976:      0.0224:      0.0349:    YES   
*:        67-66-3:C(Cl)(Cl)Cl                                                                                           :      2.2085:      1.7100:      2.1396:     -0.4296:      0.0194:    YES   
*:        78-87-5:CC(CCl)Cl                                                                                             :      2.3271:      2.1000:      2.1981:     -0.0981:      1.0087:    YES   
*:       260-94-6:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                                         :      5.4966:      3.1700:      3.7641:     -0.5941:      2.0793:    YES   
*:       208-96-8:C1=CC2=C3C(=C1)C=CC3=CC=C2                                                                            :      4.4267:      3.2100:      3.2355:     -0.0255:      0.0780:    YES   
*:        86-73-7:C1C2=CC=CC=C2C3=CC=CC=C31                                                                             :      4.6577:      3.6800:      3.3497:      0.3303:      1.0713:    YES   
*:       206-44-0:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                                    :      5.9056:      4.3500:      3.9663:      0.3837:      5.0859:          No
*:       129-00-0:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2                                                                  :      7.1676:      4.4100:      4.5898:     -0.1798:      7.0751:          No
*:       192-97-2:C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4                                                          :      9.1941:      5.1400:      5.5911:     -0.4511:     10.0863:          No
*:       215-58-7:C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1                                                           :      8.7081:      5.4100:      5.3509:      0.0591:     12.0858:          No
*:       198-55-0:C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2                                                          :      8.8657:      4.9800:      5.4288:     -0.4488:     12.0882:          No
*:        92-52-4:C1=CC=C(C=C1)C2=CC=CC=C2                                                                              :      4.8025:      3.4600:      3.4212:      0.0388:      0.0413:    YES   
*:        91-57-6:CC1=CC2=CC=CC=C2C=C1                                                                                  :      4.0248:      3.1700:      3.0369:      0.1331:      0.0391:    YES   
*:       573-98-8:CC1=C(C2=CC=CC=C2C=C1)C                                                                               :      3.9658:      3.4700:      3.0078:      0.4622:      0.0440:    YES   
*:      2051-60-7:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                                            :      5.5058:      4.1600:      3.7687:      0.3913:      0.0470:    YES   
*:      2051-61-8:C1=CC=C(C=C1)C2=CC(=CC=C2)Cl                                                                          :      6.0189:      4.1900:      4.0222:      0.1678:      0.0519:    YES   
*:      2050-68-2:C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl                                                                        :      6.8817:      4.7300:      4.4486:      0.2814:      0.0535:    YES   
*:     37680-65-2:C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl                                                                  :      7.9640:      4.9300:      4.9833:     -0.0533:      0.0658:    YES   
*:     38444-86-9:C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl                                                                  :      7.9640:      5.1800:      4.9833:      0.1967:      0.0658:    YES   
*:     41464-39-5:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl                                                              :      9.1084:      5.4000:      5.5487:     -0.1487:      0.0732:    YES   
*:      2437-79-8:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                                                :      8.7424:      5.6900:      5.3679:      0.3221:      0.0688:    YES   
*:     70362-47-9:C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                                                :      8.5953:      5.4900:      5.2952:      0.1948:      0.0683:    YES   
*:     41464-40-8:C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl                                                                :      9.0861:      5.6600:      5.5377:      0.1223:      0.0698:    YES   
*:     35693-99-3:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                                                :      9.0861:      5.3800:      5.5377:     -0.1577:      0.0698:    YES   
*:     41464-41-9:C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                                              :      9.1084:      5.1800:      5.5487:     -0.3687:      0.0732:    YES   
*:     33284-54-7:C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                                                :      8.5953:      5.4100:      5.2952:      0.1148:      0.0683:    YES   
*:     41464-46-4:C1=CC(=C(C(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl                                                              :      9.1084:      5.4900:      5.5487:     -0.0587:      0.0732:    YES   
*:     41464-42-0:C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)Cl)Cl                                                                :      9.4298:      5.8200:      5.7075:      0.1125:      0.0708:    YES   
*:     32690-93-0:C1=CC(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                                                  :      8.6575:      5.4100:      5.3259:      0.0841:      0.0634:    YES   
*:     70362-49-1:C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                                              :      9.4520:      5.8900:      5.7185:      0.1715:      0.0742:    YES   
*:     70362-50-4:C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl                                                                :      9.1705:      5.5300:      5.5794:     -0.0494:      0.0684:    YES   
*:     65510-45-4:C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                                            :      9.8868:      6.1700:      5.9333:      0.2367:      0.0762:    YES   
*:     38380-02-8:C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                                            :      9.8868:      6.0900:      5.9333:      0.1567:      0.0762:    YES   
*:     37680-73-2:C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                                              :      9.7174:      5.8300:      5.8496:     -0.0196:      0.0722:    YES   
*:     32598-14-4:C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl                                                            :      9.6276:      5.8100:      5.8053:      0.0047:      0.0738:    YES   
*:     31508-00-6:C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                                              :      9.4582:      5.7700:      5.7216:      0.0484:      0.0698:    YES   
*:     38380-05-1:C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                                          :     10.6026:      6.4000:      6.2870:      0.1130:      0.0773:    YES   
*:     35065-28-2:C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                                          :     10.6026:      6.2000:      6.2870:     -0.0870:      0.0773:    YES   
*:     52663-63-5:C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl                                                          :     10.8618:      6.3000:      6.4151:     -0.1151:      0.0797:    YES   
*:     35065-27-1:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                                          :     10.8618:      6.1500:      6.4151:     -0.2651:      0.0797:    YES   
*:     38380-08-4:C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                                          :     10.6026:      6.2800:      6.2870:     -0.0070:      0.0773:    YES   
*:     74472-42-7:C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                                          :     10.2589:      5.9100:      6.1172:     -0.2072:      0.0763:    YES   
*:     38411-25-5:C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                                      :     12.0062:      7.0400:      6.9805:      0.0595:      0.0871:    YES   
*:     52663-64-6:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                                      :     12.0062:      6.7300:      6.9805:     -0.2505:      0.0871:    YES   
*:     52663-76-0:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                                  :     12.8069:      6.9900:      7.3761:     -0.3861:      0.0935:    YES   
*:     28159-98-0:CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC                                                                      :      4.9773:      3.6000:      3.5076:      0.0924:      4.1312:          No
*:       117-99-7:C1=CC=C(C=C1)C(=O)C2=CC=CC=C2O                                                                        :      3.7751:      3.0400:      2.9136:      0.1264:      1.0593:    YES   
*:        99-91-2:CC(=O)C1=CC=C(C=C1)Cl                                                                                 :      1.9250:      1.6400:      1.9994:     -0.3594:      0.0291:    YES   
*:        95-64-7:CC1=C(C=C(C=C1)N)C                                                                                    :      0.7445:      1.0700:      1.4162:     -0.3462:      0.0359:    YES   

The number of outliers is 15
